Crystallography Open Database

Information card for entry 4087161

Preview

Coordinates	4087161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 Fe P4
Calculated formula	C54 H52 Fe P4
SMILES	[Fe]123([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[CH2]3
Title of publication	Straightforward Access to Stable, 16-Valence-Electron Phosphine-Stabilized Fe0 Olefin Complexes and Their Reactivity
Authors of publication	Burcher, Benjamin; Sanders, Kevin J.; Benda, Ladislav; Pintacuda, Guido; Jeanneau, Erwann; Danopoulos, Andreas A.; Braunstein, Pierre; Olivier-Bourbigou, Hélène; Breuil, Pierre-Alain R.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	3
Pages of publication	605
a	23.275 ± 0.003 Å
b	10.8131 ± 0.0012 Å
c	17.896 ± 0.002 Å
α	90°
β	106.233 ± 0.013°
γ	90°
Cell volume	4324.4 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for all reflections	0.2907
Weighted residual factors for significantly intense reflections	0.2506
Weighted residual factors for all reflections included in the refinement	0.2907
Goodness-of-fit parameter for all reflections included in the refinement	0.9216
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193346 (current)	2017-03-04	cif/ Adding structures of 4087156, 4087157, 4087158, 4087159, 4087160, 4087161, 4087162 via cif-deposit CGI script.	4087161.cif